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Compound Detail

CHEMBL5173455

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CCCSc1nc(NCC)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1

Basic Information

ChEMBL ID CHEMBL5173455
Phase Preclinical
Structure Type MOL
InChI Key OWNGPYRQRPEVQC-RSLMWUCJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
0.20
ALogP
11
HBA
4
HBD
138.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H26N6O4S
MW 398.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 5.31 5.31 4890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4890.0 nM 5.31 Antiplatelet activity against ADP-induced human platelet in platelet rich plasma... 34458743

Literature References

PubMed DOI Target Context # Activities
34458743 10.1039/D1MD00128K Unchecked 2

Data from ChEMBL 36 via Core Engine